Theoretical study of the electronic structure of GaP(110)

Abstract

A self-consistent pseudopotential approach has been used to calculate the electronic structure of GaP(110) surface in both ideal and relaxed configurations. Calculations have been performed using the repeated slab method and a local form of the bare ionic pseudopotential. An efficient self-consistent procedure, which allows us to obtain quick convergence and eliminates some difficulties found in previous applications of the method, has been used. Particular care has been devoted to have complete consistency between bulk and slab calculations. Our results for the ideal surface show various surface states, whose distribution and nature are similar to those found in tight-binding calculations. For the geometry of the relaxed surface we assumed a rotation-relaxation model determined by a recent low-energy electron diffraction study. With this geometry our results show that a nonvanishing density of empty surface states, to a large extent due to backbonds, remains in the gap. The orbital composition of these states, as well as of all the other surface features, is detailed, together with the mirror-plane symmetries relevant in the interpretation of angle-resolved photoemission data. Our results are in agreement with the experimental data provided by various different measurements.